PC-Compounds ::= { { id { id cid 60328272 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 20, 16, 24, 27, 26, 28, 8, 10, 16, 18, 20, 8, 9, 11, 29, 12, 30, 10, 31, 32, 15, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 17, 18, 45, 46, 19, 47, 21, 22, 23, 24, 48, 25, 49, 26, 26, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 15, below 33, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 13196, 10, -4 }, { -36602, 10, -4 }, { 33326, 10, -4 }, { 58355, 10, -4 }, { -31955, 10, -4 }, { 65, 10, -3 }, { -22837, 10, -4 }, { -25526, 10, -4 }, { -35262, 10, -4 }, { -38001, 10, -4 }, { -20023, 10, -4 }, { -34695, 10, -4 }, { -29468, 10, -4 }, { -30198, 10, -4 }, { -52935, 10, -4 }, { -30995, 10, -4 }, { -22346, 10, -4 }, { -8311, 10, -4 }, { -3349, 10, -4 }, { 12302, 10, -4 }, { 24163, 10, -4 }, { 23063, 10, -4 }, { 36724, 10, -4 }, { 34525, 10, -4 }, { 48186, 10, -4 }, { 47087, 10, -4 }, { 20129, 10, -4 }, { 70797, 10, -4 }, { -14197, 10, -4 }, { -16028, 10, -4 }, { -43721, 10, -4 }, { -33551, 10, -4 }, { -32717, 10, -4 }, { -9797, 10, -4 }, { -20332, 10, -4 }, { -45035, 10, -4 }, { -34996, 10, -4 }, { -26019, 10, -4 }, { -3949, 10, -3 }, { -37197, 10, -4 }, { -20381, 10, -4 }, { -58357, 10, -4 }, { -57135, 10, -4 }, { -5493, 10, -3 }, { -26629, 10, -4 }, { -22536, 10, -4 }, { -8456, 10, -4 }, { 13082, 10, -4 }, { 38288, 10, -4 }, { 57609, 10, -4 }, { 21051, 10, -4 }, { 14039, 10, -4 }, { 15357, 10, -4 }, { 78669, 10, -4 }, { 72765, 10, -4 }, { 71457, 10, -4 } }, y { { 3513, 10, -3 }, { 26806, 10, -4 }, { -24856, 10, -4 }, { -12789, 10, -4 }, { 4418, 10, -4 }, { 1396, 10, -3 }, { -16921, 10, -4 }, { -657, 10, -3 }, { -15609, 10, -4 }, { -492, 10, -4 }, { -31041, 10, -4 }, { -11804, 10, -4 }, { -35628, 10, -4 }, { -25404, 10, -4 }, { 2404, 10, -4 }, { 17969, 10, -4 }, { 2174, 10, -3 }, { 24469, 10, -4 }, { 36717, 10, -4 }, { 18413, 10, -4 }, { 1033, 10, -3 }, { -3527, 10, -4 }, { 16384, 10, -4 }, { -11331, 10, -4 }, { 858, 10, -3 }, { -5279, 10, -4 }, { -3025, 10, -3 }, { -5819, 10, -4 }, { -13609, 10, -4 }, { -3536, 10, -4 }, { -21167, 10, -4 }, { -19394, 10, -4 }, { 4356, 10, -4 }, { -31303, 10, -4 }, { -38162, 10, -4 }, { -12614, 10, -4 }, { -4634, 10, -4 }, { -45239, 10, -4 }, { -37339, 10, -4 }, { -28899, 10, -4 }, { -24461, 10, -4 }, { -1432, 10, -4 }, { -2258, 10, -4 }, { 1314, 10, -3 }, { 30798, 10, -4 }, { 14251, 10, -4 }, { 46224, 10, -4 }, { -7776, 10, -4 }, { 27071, 10, -4 }, { 13948, 10, -4 }, { -41112, 10, -4 }, { -26774, 10, -4 }, { -28387, 10, -4 }, { -13329, 10, -4 }, { -701, 10, -4 }, { 931, 10, -4 } }, z { { -1056, 10, -4 }, { -6733, 10, -4 }, { -2637, 10, -4 }, { -3363, 10, -4 }, { -3071, 10, -4 }, { 6862, 10, -4 }, { -6719, 10, -4 }, { 4304, 10, -4 }, { -15565, 10, -4 }, { -15542, 10, -4 }, { -1678, 10, -4 }, { 15462, 10, -4 }, { 9381, 10, -4 }, { 20654, 10, -4 }, { -16596, 10, -4 }, { -213, 10, -4 }, { 11547, 10, -4 }, { 7116, 10, -4 }, { 3168, 10, -4 }, { 2713, 10, -4 }, { 1144, 10, -4 }, { -9, 10, -4 }, { 781, 10, -4 }, { -1525, 10, -4 }, { -733, 10, -4 }, { -1887, 10, -4 }, { -2171, 10, -4 }, { -3635, 10, -4 }, { -12663, 10, -4 }, { 8709, 10, -4 }, { -11358, 10, -4 }, { -25695, 10, -4 }, { -23843, 10, -4 }, { 2279, 10, -4 }, { -10005, 10, -4 }, { 1187, 10, -3 }, { 23744, 10, -4 }, { 13364, 10, -4 }, { 5283, 10, -4 }, { 28328, 10, -4 }, { 25455, 10, -4 }, { -7885, 10, -4 }, { -25571, 10, -4 }, { -17217, 10, -4 }, { 16031, 10, -4 }, { 19486, 10, -4 }, { 2564, 10, -4 }, { 284, 10, -4 }, { 1895, 10, -4 }, { -87, 10, -3 }, { -3207, 10, -4 }, { -10587, 10, -4 }, { 7511, 10, -4 }, { -4882, 10, -4 }, { 5847, 10, -4 }, { -12236, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0398895000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 823722, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40761, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18342460301063334526", "10675989 125 17327451428707963844", "107951 10 17822293419205603027", "11135609 12 18262805201578324385", "11513181 2 17844247311468611766", "12553582 1 18412547630119517098", "12788726 201 18267856186181486201", "13122387 1 17330839019653141422", "13402501 40 18410568496347037391", "14251757 5 18334856078334730724", "14279260 333 18261955151270098210", "14931854 50 18338226064325546695", "15064986 96 17627549156439543579", "15880784 105 16773504551493373696", "16112460 7 17840316518796873328", "16628084 112 17974563603193603437", "17627616 140 17974002851736501899", "19930381 70 17762339515048647195", "20775438 99 16977821476193646591", "221490 88 18265617769839706136", "23466295 7 18189345717741140379", "23559900 14 18268418199880055169", "3383291 50 18411694409677254795", "3729539 64 18262502703506598871", "4280585 95 18336535063235539832", "445580 102 18266466583967685382", "46194498 28 17606956471655167405", "463206 1 18410015424992755704", "484985 159 18336554888778075003", "5309563 4 17978232982617638611", "57527585 103 18266203723885832599", "58260988 521 18115325406044850321", "6431902 208 18411984697863111290", "9709674 26 18341618057971385598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55251, 10, -2 }, { 1198, 10, -2 }, { 467, 10, -2 }, { 131, 10, -2 }, { 1461, 10, -2 }, { 63, 10, -2 }, { 9, 10, -2 }, { -508, 10, -2 }, { -305, 10, -2 }, { -17, 10, -1 }, { 88, 10, -2 }, { -226, 10, -2 }, { -48, 10, -2 }, { 121, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1169115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 96, 137, 51, 130, 29, 63, 54, 131, 134, 14, 116, 67, 119, 26, 4, 104, 112, 106, 38, 129, 73, 40, 127, 75, 23, 124, 62, 36, 117, 1, 18, 109, 82, 139, 92, 65, 87, 45, 64, 27, 102, 126, 70, 55, 28, 135, 132, 71, 57, 79, 42, 7, 74, 53, 122, 56, 52, 15, 24, 133, 35, 5, 37, 85, 115, 120, 76, 33, 123, 41, 50, 20, 103, 16, 44, 10, 128, 60, 2, 95, 8, 77, 39, 99, 49, 83, 138, 81, 105, 113, 61, 43, 69, 31, 125, 34, 30, 72, 94, 68, 78, 90, 107, 114, 6, 118, 91, 100, 86, 80, 89, 136, 9, 11, 93, 59, 111, 19, 110, 58, 13, 101, 47, 66, 17, 48, 121, 46, 12, 22, 97, 84, 88, 32, 108, 21, 98, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 -0.08", "10 0.3", "16 0.57", "17 0.24", "18 0.05", "19 -0.11", "2 -0.57", "20 0.33", "21 0.05", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "6 -0.57", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 1 6 18 19 20 rings", "5 5 7 8 9 10 rings", "6 21 22 23 24 25 26 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }